TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.416 | Formula: C19H20N8
H donors: 3 H acceptors: 4 LogP: 2.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cn1cnc2c1cc(CNc1nccc(n1)Nc1n[nH]c(c1)C1CC1)cc2
InChi: 1S/C19H20N8/c1-27-11-22-14-5-2-12(8-16(14)27)10-21-19-20-7-6-17(24-19)23-18-9-15(25-26-18)13-3-4-13/h2,5-9,11,13H,3-4,10H2,1H3,(H3,20,21,23,24,25,26)
InChiKey: OBIDPPHQNBXXLK-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	p21 protein (Cdc42/Rac)-activated kinase 1	Starlite/ChEMBL	References
Homo sapiens	p21 protein (Cdc42/Rac)-activated kinase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Serine/threonine-protein kinase pak-1, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	serine-threonine kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Brugia malayi	Protein kinase domain	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Brugia malayi	p21/Cdc42/Rac1-activated kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 1	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	ko:K04409 p21-activated kinase 1, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	IPR000095,PAK-box/P21-Rho-binding;IPR011026,Wiscott-Aldrich syndrome, C-terminal,domain-containing	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	Get druggable targets OG5_131977	All targets in OG5_131977
Echinococcus granulosus	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase STE20, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	Get druggable targets OG5_131977	All targets in OG5_131977
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	serine-threonine kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	likely signal transduction kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Brugia malayi	serine/threonine-protein kinase PAK 7	Get druggable targets OG5_131977	All targets in OG5_131977
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	Get druggable targets OG5_127124	All targets in OG5_127124
Giardia lamblia	Kinase, STE STE20	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Entamoeba histolytica	p21-activated kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Trypanosoma cruzi	p21-activated kinase 3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 4	Get druggable targets OG5_131977	All targets in OG5_131977
Schistosoma japonicum	Serine/threonine-protein kinase PAK 1, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	likely signal transduction kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase PAK 3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase PAK 3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	Get druggable targets OG5_127124	All targets in OG5_127124

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	P21-Rho-binding domain containing protein	0.0038	0.0716	0.0716
Schistosoma mansoni	hypothetical protein	0.0038	0.0716	0.1048
Schistosoma mansoni	hypothetical protein	0.0038	0.0716	0.1048
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0001	0.0002
Echinococcus multilocularis	PAK box P21 Rho binding	0.0038	0.0716	0.1037
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0019	0.0001	0.0002
Entamoeba histolytica	hypothetical protein	0.0043	0.0898	0.1807
Echinococcus multilocularis	isocitrate dehydrogenase	0.0019	0.0001	0.0002
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.1333	0.1929
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0814	0.0814
Entamoeba histolytica	protein kinase, putative	0.0064	0.1724	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1333	0.195
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0307	0.0449
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0419	1
Echinococcus granulosus	PAK box P21 Rho binding	0.0038	0.0716	0.1037
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1515	0.1515
Entamoeba histolytica	hypothetical protein	0.0043	0.0898	0.1807
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.0716	0.1048
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0064	0.1724	0.2496
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.1515	0.1515
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0001	0.0001
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0419	1
Brugia malayi	p21/Cdc42/Rac1-activated kinase	0.0027	0.0307	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1696	0.1696
Loa Loa (eye worm)	hypothetical protein	0.003	0.0419	0.0419
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.1696	0.9803
Loa Loa (eye worm)	hypothetical protein	0.004	0.0814	0.0814
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1333	0.195
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.1515	0.1515
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.1333	0.1929
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0027	0.0307	0.0307
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0064	0.1724	0.2496
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.1515	0.1515
Schistosoma mansoni	hypothetical protein	0.0038	0.0716	0.1048
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0.0001	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0141	0.4607	0.4607
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0038	0.0716	0.1048
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0419	1
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0419	1
Echinococcus multilocularis	PAK box P21 Rho binding	0.0038	0.0744	0.1077
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0898	0.1315
Entamoeba histolytica	protein kinase, putative	0.0038	0.0744	0.0277
Echinococcus granulosus	serine:threonine protein kinase PAK 1	0.0026	0.0279	0.0404
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.1333	0.1333
Schistosoma mansoni	protein kinase	0.0038	0.0716	0.1048
Brugia malayi	hypothetical protein	0.0019	0.0022	0.0022
Brugia malayi	MH2 domain containing protein	0.0141	0.4607	0.4607
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0027	0.0307	0.7305
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0064	0.1724	0.2496
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.1333	0.1333
Schistosoma mansoni	hypothetical protein	0.004	0.0814	0.1191
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0898	0.13
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1724	1
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0064	0.1724	0.2496
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1724	1
Entamoeba histolytica	protein kinase, putative	0.0038	0.0744	0.0277
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0307	0.0449
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0202	0.6908	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0019	0.0001	0.0002
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0202	0.6908	1
Echinococcus granulosus	geminin	0.02	0.6833	0.9891
Schistosoma mansoni	hypothetical protein	0.02	0.6833	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0898	0.1807
Entamoeba histolytica	p21-activated kinase	0.0064	0.1724	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0001	0.0002
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1333	0.195
Trichomonas vaginalis	STE family protein kinase	0.0038	0.0744	0.3086
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1724	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0001	0.0001
Loa Loa (eye worm)	transcription factor SMAD2	0.0141	0.4607	0.4607
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0001	0.0002
Schistosoma mansoni	protein kinase	0.0064	0.1724	0.2523
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0038	0.0716	0.1037
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1724	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.1333	0.1929
Schistosoma mansoni	protein kinase	0.0038	0.0744	0.1089
Schistosoma mansoni	tyrosine kinase	0.0038	0.0716	0.1048
Leishmania major	hypothetical protein, conserved	0.003	0.0419	1
Brugia malayi	serine/threonine-protein kinase PAK 7	0.024	0.8326	0.8326
Echinococcus multilocularis	geminin	0.02	0.6833	0.9891
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0064	0.1724	0.2496
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.024	0.8326	0.8326
Brugia malayi	Protein kinase domain	0.0064	0.1724	0.1724
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0419	1
Echinococcus multilocularis	neural Wiskott Aldrich syndrome protein	0.0038	0.0716	0.1037
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0419	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0019	0.0001	0.0002
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0038	0.0716	0.0716
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0064	0.1724	0.2496
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.1333	0.1929
Schistosoma mansoni	hypothetical protein	0.02	0.6833	1
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0001	0.0001
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0419	1
Brugia malayi	WH1 domain containing protein	0.0038	0.0716	0.0716
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0027	0.0307	0.0307
Entamoeba histolytica	hypothetical protein	0.0043	0.0898	0.1807
Brugia malayi	P21-Rho-binding domain containing protein	0.0038	0.0716	0.0716
Entamoeba histolytica	protein kinase, putative	0.0038	0.0744	0.0277
Giardia lamblia	Kinase, STE STE20	0.0064	0.1724	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0898	0.13
Trypanosoma cruzi	p21-activated kinase 3, putative	0.0027	0.0307	0.7305
Brugia malayi	hypothetical protein	0.003	0.0419	0.0419
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0038	0.0716	0.1037
Schistosoma mansoni	hypothetical protein	0.0043	0.0898	0.1315
Schistosoma mansoni	protein kinase	0.0064	0.1724	0.2523
Brugia malayi	hypothetical protein	0.0043	0.0898	0.0898

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 584 nM	Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay	ChEMBL.	26030457
Ki (binding)	= 1900 nM	Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay	ChEMBL.	26030457

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL3580971

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1940867